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(-)-Ethyl Nipecotate
CAS: 25137-01-3 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25137-01-3
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
(-)-Ethyl Nipecotate
3-Piperidinecarboxylic acid, ethyl ester, (3R)-
Nipecotic acid, ethyl ester, (R)-(-)-
3-Piperidinecarboxylic acid, ethyl ester, (R)-
(R)-Ethyl nipecotate
(-)-Nipecotic acid ethyl ester
(-)-Ethyl nipecotate
(R)-(-)-Nipecotic acid ethyl ester
(R)-3-Piperidinecarboxylic acid ethyl ester
Ethyl (R)-3-piperidinecarboxylate
(R)-Nipecotic acid ethyl ester
(R)-Piperidine-3-carboxylic acid ethyl ester
(3R)-3-Piperidinecarboxylic acid ethyl ester
Ethyl (3R)-piperidinecarboxylate
Ethyl (R)-nipecotate
(R)-Ethyl piperidine-3-carboxylate
3-Piperidinecarboxylic acid ethyl ester (3R)-
Identifiers:
SMILES:
CCOC(=O)[C@@H]1CCCNC1
InChI:
InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIWBSOUNZWSFKU-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | (-)-Ethyl nipecotate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.5490999999999999 | RDKit |
| Molar Refractivity | 42.22670000000001 | RDKit |
